2-(cyanomethylsulfanyl)-3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide

C22H22N4O3S — CID 27476467

IUPAC2-(cyanomethylsulfanyl)-3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
SMILESCOCCNC(=O)c1ccc2c(=O)n(-c3cc(C)cc(C)c3)c(SCC#N)nc2c1
InChIInChI=1S/C22H22N4O3S/c1-14-10-15(2)12-17(11-14)26-21(28)18-5-4-16(20(27)24-7-8-29-3)13-19(18)25-22(26)30-9-6-23/h4-5,10-13H,7-9H2,1-3H3,(H,24,27)
InChIKeyUUBKRZQIIZUQFA-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.99
Rot. Bonds7

About 2-(cyanomethylsulfanyl)-3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide

2-(cyanomethylsulfanyl)-3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide (PubChem CID 27476467) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
PubChem CID27476467
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name2-(cyanomethylsulfanyl)-3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
SMILESCOCCNC(=O)c1ccc2c(=O)n(-c3cc(C)cc(C)c3)c(SCC#N)nc2c1
InChIInChI=1S/C22H22N4O3S/c1-14-10-15(2)12-17(11-14)26-21(28)18-5-4-16(20(27)24-7-8-29-3)13-19(18)25-22(26)30-9-6-23/h4-5,10-13H,7-9H2,1-3H3,(H,24,27)
InChIKeyUUBKRZQIIZUQFA-UHFFFAOYSA-N
XLogP2.99
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(cyanomethylsulfanyl)-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46362039
2-(cyanomethylsulfanyl)-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide
CID 27476464
3-benzyl-2-(cyanomethylsulfanyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46360952
3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361967
3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide
CID 46284598
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46284293
2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361951
N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284287
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46284288
3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide
CID 46284599
3-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46361893
3-(3,5-dimethylphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361952

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide (CID 27476467) is 2-(cyanomethylsulfanyl)-3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide is COCCNC(=O)c1ccc2c(=O)n(-c3cc(C)cc(C)c3)c(SCC#N)nc2c1.
What is the InChIKey of 2-(cyanomethylsulfanyl)-3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide?
The InChIKey is UUBKRZQIIZUQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-14-10-15(2)12-17(11-14)26-21(28)18-5-4-16(20(27)24-7-8-29-3)13-19(18)25-22(26)30-9-6-23/h4-5,10-13H,7-9H2,1-3H3,(H,24,27).
What are the key properties of 2-(cyanomethylsulfanyl)-3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide?
2-(cyanomethylsulfanyl)-3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 27476467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).